flucetosulfuron_CONF61_gas

Title:	flucetosulfuron_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425589
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22FN5O8S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
flucetosulfuron_CONF61_gas
S	1.942426	-1.734591	1.359628
F	1.326554	2.789665	1.979681
O	0.725014	2.075974	-0.694205
O	1.976089	-0.766180	2.438378
O	2.537068	-3.035394	1.522515
O	-0.252052	3.667116	-2.588421
O	-0.460618	0.317003	-1.396977
O	0.555132	-3.172030	-0.851151
O	-2.714968	0.756668	2.824495
O	-5.638672	-0.497317	-0.551885
N	2.864375	0.767996	-1.662000
N	0.325006	-1.865344	0.999597
N	-1.493731	-2.358547	-0.354377
N	-2.070245	-0.786151	1.264119
N	-3.560880	-1.430564	-0.449069
C	1.444619	1.256369	0.209418
C	2.341737	0.291903	-0.542733
C	2.242701	2.178441	1.129601
C	2.624601	-1.009348	-0.117546
C	3.052096	3.247247	0.434161
C	3.451931	-1.813488	-0.885814
C	3.993844	-1.293666	-2.045679
C	3.663188	0.004546	-2.389543
C	-0.185431	1.485715	-1.453617
C	-0.137528	-2.510307	-0.122530
C	-0.893061	2.457608	-2.382664
C	-2.401559	-1.478174	0.183256
C	0.873532	3.578265	-3.426523
C	-2.987920	0.044836	1.747804
C	-4.462994	-0.597352	0.043637
C	-4.236621	0.191190	1.165593
C	-1.427274	0.664478	3.416754
C	-5.881887	-1.286899	-1.704876
H	0.736621	0.709049	0.831646
H	2.886732	1.549399	1.747412
H	3.581366	3.844665	1.175723
H	3.792605	2.803273	-0.228554
H	2.421918	3.909099	-0.156952
H	3.655620	-2.830402	-0.583125
H	4.643053	-1.886164	-2.674005
H	-0.339626	-1.273044	1.513124
H	4.057559	0.453837	-3.293753
H	-1.867426	2.671682	-1.931088
H	-1.094541	1.913460	-3.316332
H	1.262962	4.587193	-3.552602
H	1.666965	2.950921	-3.007547
H	0.610287	3.186790	-4.417553
H	-4.980995	0.865725	1.559456
H	-0.652513	1.081526	2.772579
H	-1.479247	1.259870	4.323940
H	-1.166861	-0.361332	3.679295
H	-5.832672	-2.353359	-1.483348
H	-6.887103	-1.030355	-2.028613
H	-5.174238	-1.065779	-2.504319
H	-1.809774	-2.811098	-1.198877

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C19	1.781399
S1	N12	1.662157
S1	O4	1.450053
S1	O5	1.439521
F2	C18	1.391243
O3	C16	1.416375
O3	C24	1.324395
O6	C28	1.406147
O6	C26	1.384246
O7	C24	1.202008
O8	C25	1.203555
O9	C32	1.420361
O9	C29	1.319269
O10	C33	1.418443
O10	C30	1.321693
N11	C17	1.323848
N11	C23	1.322980
N12	C25	1.374440
N12	H41	1.027748
N13	C25	1.384222
N13	C27	1.374139
N13	H55	1.008893
N14	C29	1.329142
N14	C27	1.325492
N15	C30	1.323182
N15	C27	1.321411
C16	C18	1.527707
C16	C17	1.516821
C16	H34	1.089949
C17	C19	1.397873
C18	C20	1.510332
C18	H35	1.091861
C19	C21	1.386128
C20	H36	1.089472
C20	H37	1.088420
C20	H38	1.088387
C21	C22	1.381728
C21	H39	1.080381
C22	C23	1.383087
C22	H40	1.080426
C23	H42	1.083968
C24	C26	1.519357
C26	H44	1.099285
C26	H43	1.095051
C28	H47	1.097584
C28	H46	1.094823
C28	H45	1.088801
C29	C31	1.385512
C30	C31	1.389902
C31	H48	1.078989
C32	H49	1.090479
C32	H51	1.090426
C32	H50	1.086361
C33	H52	1.090337
C33	H54	1.090307
C33	H53	1.086775

Total SCF energy

	Value	Units
Total Energy	-2072.96317371	Eh
Nuclear Repulsion	4132.76756796	Eh
Electronic Energy	-6205.73074167	Eh
One Electron Energy	-11067.41000305	Eh
Two Electron Energy	4861.67926138	Eh
Potential Energy	-4138.47958269	Eh
Kinetic Energy	2065.51640898	Eh
Virial Ratio	2.00360528
Dispersion correction	-0.037203853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.83283	2.41506	-0.41776
y	14.85093	-14.30400	0.54693
z	-13.67611	12.10338	-1.57273
μ [Debye]			4.36356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96317371	Eh
Final Single Point Energy	-2073.00037757
Nuclear Repulsion	4132.76756796	Eh
Dispersion correction	-0.037203853	Eh

Report data

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